3-[(3-methylmorpholin-4-yl)methyl]benzonitrile

C13H16N2O — CID 43429112

IUPAC3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1COCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O/c1-11-10-16-6-5-15(11)9-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3
InChIKeyLGMAIJZZYNWMRK-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.78
Rot. Bonds2

About 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile

3-[(3-methylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 43429112) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
PubChem CID43429112
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1COCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O/c1-11-10-16-6-5-15(11)9-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3
InChIKeyLGMAIJZZYNWMRK-UHFFFAOYSA-N
XLogP1.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 67025538
4-[(3-cyanophenyl)methyl]-N-propylmorpholine-3-carboxamide
CID 83097683
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
CID 81203398
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
CID 114221055
2-methyl-N-[[3-[(3-methylmorpholin-4-yl)methyl]phenyl]methyl]propan-1-amine
CID 62422688
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
[4-[(3-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008118
4-[(3-methylmorpholin-4-yl)methyl]phenol
CID 82972800
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 134690001
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile (CID 43429112) is 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile is CC1COCCN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The InChIKey is LGMAIJZZYNWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-10-16-6-5-15(11)9-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3.
What are the key properties of 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 43429112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).